tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

C31H35N3O6 — CID 57000347

IUPACtert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCOc2c(C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(N)=O)cccc21
InChIInChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-25-16-17-38-27-23(25)10-7-11-24(27)29(36)33-26(28(32)35)18-20-12-14-22(15-13-20)39-19-21-8-5-4-6-9-21/h4-15,25-26H,16-19H2,1-3H3,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyNRGAEZSYTXGUJO-UIOOFZCWSA-N
MW545.64 g/mol
LogP4.44
Rot. Bonds9

About tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 57000347) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID57000347
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Nametert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCOc2c(C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(N)=O)cccc21
InChIInChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-25-16-17-38-27-23(25)10-7-11-24(27)29(36)33-26(28(32)35)18-20-12-14-22(15-13-20)39-19-21-8-5-4-6-9-21/h4-15,25-26H,16-19H2,1-3H3,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1
InChIKeyNRGAEZSYTXGUJO-UIOOFZCWSA-N
XLogP4.44
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 70280104
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57040035
4-amino-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 70288188
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
N-[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[2-(4-benzylphenyl)-1-(1H-imidazol-2-yl)ethyl]amino]-3,4-dihydro-2H-chromene-8-carboxamide
CID 57191076
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 57000347) is tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCOc2c(C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(N)=O)cccc21.
What is the InChIKey of tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is NRGAEZSYTXGUJO-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-31(2,3)40-30(37)34-25-16-17-38-27-23(25)10-7-11-24(27)29(36)33-26(28(32)35)18-20-12-14-22(15-13-20)39-19-21-8-5-4-6-9-21/h4-15,25-26H,16-19H2,1-3H3,(H2,32,35)(H,33,36)(H,34,37)/t25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-8-[[(2S)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 57000347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).